better intro comment

dkoes · Oct 27, 2016 · c1996bd · c1996bd
1 parent b580b64
commit c1996bd
Showing 1 changed file with 2 additions and 1 deletion.
diff --git a/rdconf.py b/rdconf.py
@@ -5,7 +5,8 @@
 from optparse import OptionParser
 import os, gzip
 
-'''Take query ligand (smi) and test ligands (smi) and output their tanimoto using rdkit fingerprints default'''
+'''Given a smiles file, generate 3D conformers in output sdf.  
+Energy minimizes and filters conformers to meet energy window and rms constraints.'''
 
 #convert smiles to sdf
 def getRMS(mol, c1,c2):